Structure Database (LMSD)

Common Name
Chinensen D
Systematic Name
methyl ''-(2,5-dihydroxy-3-geranylgeranyl phenyl)acetate
Synonyms
LM ID
LMPR0104550003
Formula
C29H42O4
Exact Mass
Calculate m/z
454.30831
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Other diterpenoids [PR010455]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhus chinensis (#289753)
Magnoliopsida (#3398)
Nine geranylgeranylated derivatives isolated from the roots of Rhus chinensis Mill.,
Phytochemistry, 2023
Pubmed ID: 36379319

String Representations

InChiKey (Click to copy)
LCYLQCNLSBXTPZ-CTXABYMZSA-N
InChi (Click to copy)
InChI=1S/C29H42O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-25-18-27(30)19-26(29(25)32)20-28(31)33-6/h10,12,14,16,18-19,30,32H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+
SMILES (Click to copy)
C(/C(/C)=C/CC1=C(O)C(CC(=O)OC)=CC(O)=C1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
171116478

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 501.04
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.50
Molar Refractivity 137.60

Admin

Created at
21st Dec 2022
Updated at
27th Apr 2023